3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

C25H22N2O7 — CID 41198475

IUPAC3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC(=O)N(Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-2-33-24(29)19-13-20(15-22(14-19)27(31)32)25(30)34-17-23(28)26(21-11-7-4-8-12-21)16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3
InChIKeyLVEREBNHDAXJSF-UHFFFAOYSA-N
MW462.46 g/mol
LogP4.16
Rot. Bonds9

About 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate

3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (PubChem CID 41198475) has the molecular formula C25H22N2O7 and a molecular weight of 462.46 g/mol. Its IUPAC name is 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.

Molecular Properties

Compound Name3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
PubChem CID41198475
Molecular FormulaC25H22N2O7
Molecular Weight462.46 g/mol
Exact Mass462.14
IUPAC Name3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
SMILESCCOC(=O)c1cc(C(=O)OCC(=O)N(Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1
InChIInChI=1S/C25H22N2O7/c1-2-33-24(29)19-13-20(15-22(14-19)27(31)32)25(30)34-17-23(28)26(21-11-7-4-8-12-21)16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3
InChIKeyLVEREBNHDAXJSF-UHFFFAOYSA-N
XLogP4.16
TPSA116.05 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.46
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[ethyl(phenyl)carbamoyl]-5-nitrobenzoate
CID 18190788
ethyl 3-[benzyl(methyl)carbamoyl]-5-nitrobenzoate
CID 27665787
[2-[benzyl(tert-butyl)amino]-2-oxoethyl] 3,5-dinitrobenzoate
CID 53317265
ethyl 3-[benzyl(butan-2-yl)carbamoyl]-5-nitrobenzoate
CID 18283426
N-benzyl-2-(4-nitrophenoxy)-N-phenylacetamide
CID 41161693
ethyl 3-nitro-5-propanoylbenzoate
CID 134644321
[2-[N-(2-cyanoethyl)anilino]-2-oxoethyl] 3-nitrobenzoate
CID 2351836
ethyl 3-[(2-bromophenyl)methyl-methylcarbamoyl]-5-nitrobenzoate
CID 31215241
ethyl 3-[(1-benzylpiperidin-4-yl)carbamoyl]-5-nitrobenzoate
CID 46798638
ethyl 3-(ethoxycarbamoyl)-5-nitrobenzoate
CID 46536445
3-O-[2-(2,5-dimethylphenyl)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate
CID 9111307
ethyl 3-(dimethylaminocarbamoyl)-5-nitrobenzoate
CID 9179836

Frequently Asked Questions

What is the IUPAC name of 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The IUPAC name of 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate (CID 41198475) is 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate.
What is the SMILES notation for 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The canonical SMILES for 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is CCOC(=O)c1cc(C(=O)OCC(=O)N(Cc2ccccc2)c2ccccc2)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
The InChIKey is LVEREBNHDAXJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N2O7/c1-2-33-24(29)19-13-20(15-22(14-19)27(31)32)25(30)34-17-23(28)26(21-11-7-4-8-12-21)16-18-9-5-3-6-10-18/h3-15H,2,16-17H2,1H3.
What are the key properties of 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate?
3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate has a molecular weight of 462.46 g/mol, XLogP of 4.16, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-[2-(N-benzylanilino)-2-oxoethyl] 1-O-ethyl 5-nitrobenzene-1,3-dicarboxylate is sourced from PubChem (CID 41198475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).